3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one

C24H44O2 — CID 162724313

IUPAC3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(C)C(=O)C(C)C1C
InChIInChI=1S/C24H44O2/c1-20-21(2)24(25)22(3)23(20)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-4/h20-21H,5-19H2,1-4H3
InChIKeyLKTXDOVVZRRONO-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.27
Rot. Bonds16

About 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one

3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one (PubChem CID 162724313) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one
PubChem CID162724313
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one
SMILESCOCCCCCCCCCCCCCCCC1=C(C)C(=O)C(C)C1C
InChIInChI=1S/C24H44O2/c1-20-21(2)24(25)22(3)23(20)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-4/h20-21H,5-19H2,1-4H3
InChIKeyLKTXDOVVZRRONO-UHFFFAOYSA-N
XLogP7.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one?
The IUPAC name of 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one (CID 162724313) is 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one?
The canonical SMILES for 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one is COCCCCCCCCCCCCCCCC1=C(C)C(=O)C(C)C1C.
What is the InChIKey of 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one?
The InChIKey is LKTXDOVVZRRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-20-21(2)24(25)22(3)23(20)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-26-4/h20-21H,5-19H2,1-4H3.
What are the key properties of 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one?
3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one has a molecular weight of 364.61 g/mol, XLogP of 7.27, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-methoxypentadecyl)-2,4,5-trimethylcyclopent-2-en-1-one is sourced from PubChem (CID 162724313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).